2-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 784959
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C16H20N4O2S/c1-20-8-6-18-16(20)23-9-7-17-14(21)12-10-11-4-3-5-13(11)19-15(12)22-2/h6,8,10H,3-5,7,9H2,1-2H3,(H,17,21)
• InChIKey: PLRSJEKOXDQPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-methoxy-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.424858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9297998
• LogD (pH = 7.4): 2.1050925
• Log P: 2.1079862
• 摩尔折射率: 91.4862 cm^3
• 极化性: 34.373684 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.01
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6